! Pwscf input file created with pymatgen.py ! Compound: Fe(Si2O3)2 &control calculation = 'bands' prefix = 'FexSi2O3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2631018462589996 celldm(2) = 1.0000000000000000 celldm(3) = 2.3100928751600081 celldm(4) = -0.0722149372791996 celldm(5) = -0.0720765875467282 celldm(6) = -0.4999999999999998 nat = 11 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 250 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48529412 0.00000000 1.0 0.00000000 -0.47058824 0.00000000 1.0 0.00000000 -0.45588235 0.00000000 1.0 0.00000000 -0.44117647 0.00000000 1.0 0.00000000 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